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专业: 有机合成

[求助] 我单晶chekcif文件有一些（alert或者错误），该如何修改

最近才刚刚开始接触单晶（我专业是有机合成，对单晶完全外行），学习如何解析。由于基础薄，刚刚开始。目前尝试解析晶体，
如题：
我单晶chekcif文件有一些（alert或者错误），该如何修改
详见：附件chekcif反馈的文件Checkcif提示如下：

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.4 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12
PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C6 -C11 1.37 Ang.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0045 Ang.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 5.066
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
PLAT230_ALERT_2_G Hirshfeld Test Diff for C12 -- C13B .. 5.7 su
PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 21 %
PLAT434_ALERT_2_G Short Inter HL..HL Contact F1 .. F2A . 2.77 Ang.
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
6 ALERT level G = General information/check it is not something unexpected
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
6 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL002_ALERT_1_A The contact author’s address is missing,
_publ_contact_author_address.
PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and
_publ_contact_author_phone are all missing.
At least one of these should be present.
PUBL006_ALERT_1_A _publ_requested_journal is missing
e.g. ’Acta Crystallographica Section C’
PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper.
PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s).
PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es).
PUBL012_ALERT_1_A _publ_section_abstract is missing.
Abstract of paper in English.
Alert level G
PUBL017_ALERT_1_G The _publ_section_references section is missing or
empty.
7 ALERT level A = Data missing that is essential or data in wrong format
1 ALERT level G = General alerts. Data that may be required is missing

[ Last edited by proywq on 2013-9-21 at 09:21 ]

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